Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
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Displaying 1 - 28 of 28
A Cosolvent Surfactant Mechanism Affects Polymer Collapse in Miscible Good Solvents
The coil-globule transition of aqueous polymers is of profound significance in understanding the structure and function ...
Natural SciencesPhysical and Theoretical Chemistry
Ab Initio Calculations on the Intrinsic Spin Hall Effect
The field of spintronics recently gained much interest because it promises faster, smaller and less energy consuming ...
Natural SciencesTheoretical Condensed Matter Physics
Ab-Initio Molecular Dynamics Simulations of Ultrafast Excited Graphite and Amorphous Carbon
Femtosecond laser pulses excite the electrons of matter to a high temperature whereas the ions remain mainly unaffected ...
Natural SciencesTheoretical Condensed Matter Physics
Activation of Small Molecules With Metal-Free Systems
Ammonia borane (NH3BH3) is an easy to handle solid capable of releasing up to 3 equivalents of dihydrogen and therefore ...
Natural SciencesMolecular Chemistry
Analysis of Magnetically Coupled Wavefunctions in Transition Metal Complexes
Magnetic interactions in transition metal complexes arise from coupling of unpaired electrons, usually localized ...
Natural SciencesPhysical and Theoretical Chemistry
Calculating Photoelectron Binding Energies on Organic Molecules to Assist Photoemission Spectra Interpretation
The photoelectron spectroscopy data of organic molecules, in our case organic semiconductors, are mainly dominated by ...
Natural SciencesChemical Solid State and Surface Research
Calculations of Vibrational Spectra for Different Facets of Ceria Using Density Functional Theory (DFT)
Ceria is an important support material for precious metals to catalyze oxidation reactions such as CO oxidation or the ...
Natural SciencesChemical Solid State and Surface Research
Color Center Formation Induced by Femtosecond Lasers
The interactions of ultrashort-light pulses with solids and nanostructures is a continuously growing area due to the ...
Natural SciencesTheoretical Condensed Matter Physics
Computational Modelling of Multiple Photoswitches
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
Natural SciencesMolecular Chemistry
DNS of Viscoelastic Fluids
Recent numerical stabilization approaches provide new opportunities for viscoelastic flow simulations. The numerical ...
Natural SciencesMathematics
First-Principles Calculations on Grain Boundaries in Nanocrystalline Graphene
The modification of intrinsic properties of graphene via defects, such as grain boundaries, has been an intense field of ...
Natural SciencesTheoretical Condensed Matter Physics
High Throughput Screening and Tuning of Magnetic Two Dimensional Materials
The demand of minimization and feasibility of integration makes two-dimensional (2D) materials remarkable in promising ...
Natural SciencesTheoretical Condensed Matter Physics
High Throughput Screening for Spin-Polarized Current in Noncollinear Materials
Like perovskite materials, antiperovskites (APVs) display many intriguing physical properties. Particularly, the ...
Natural SciencesTheoretical Condensed Matter Physics
High Throughput Screening of Topological Properties in Ferromagnets
In this work, we performed first-principles calculations to evaluate the anomalous Hall conductivity as well as the ...
Natural SciencesTheoretical Condensed Matter Physics
Improved Dynamics in Hybrid Particle-Field Simulations of Polymers With Slip-Spring Model
Entanglements between polymer chains are demonstrated as one of the key factors to modulate the macroscopic physical ...
Natural SciencesPhysical and Theoretical Chemistry
Large-Scale Configuration Interaction for Ab Initio Nuclear Structure
The goal of ab initio nuclear structure theory is the description of correlated systems of many nucleons based on the ...
Natural SciencesParticles, Nuclei and Fields
Laser-Induced Generation Nanostructures and Nanoparticles of Different Materials in Different Media: Molecular Dynamics Investigation
The mechanisms of laser-matter interaction are of great importance for many applications including the development of ...
Natural SciencesTheoretical Condensed Matter Physics
Phase Diagram Calculations for Interatomic Potentials
Understanding the behavior of different materials not only furthers general knowledge, but can also often be used for ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Prebiotic Formation of Sugars and Amino Acids Using Aminomethylene
After the matrix isolation of aminomethylene (H-C̈-NH2)[1] we study further the formation of amino acids and sugars in ...
Natural SciencesMolecular Chemistry
Topological Susceptibility at High Temperatures from Lattice Quantum Chromodynamics
The theory of the strong interaction, Quantum Chromodynamics, is known to have complicated topological structures called ...
Natural SciencesParticles, Nuclei and Fields
Ab-Initio Calculation of Fundamental Properties of Strained Heterostructures
Many opto-electronic devices, such as laser diodes, solar cells or semiconductor sensors, comprise of semiconductor ...
Natural SciencesTheoretical Condensed Matter PhysicsOptics, Quantum Optics and Physics of Atoms, Molecules and PlasmasEngineering SciencesMaterials Science
Convective Hazards in Hesse and Rhineland-Palatinate
Atmospheric deep convection, commonly known as thunderstorms in its most severe form, poses a severe threat to human ...
Natural SciencesAtmospheric Science, Oceanography and Climate Research
DFT Based Modeling of the Optical Properties of Dilute Bismides
For the modern communication and information technology semiconductors with improved optoelectronic properties are ...
Natural SciencesTheoretical Condensed Matter PhysicsOptics, Quantum Optics and Physics of Atoms, Molecules and PlasmasEngineering SciencesMaterials Science
H-Tunneling in Carbenes
Schreiner’s group was able to synthesize various hydroxy carbenes by thermal extrusion of CO2 from α-keto carboxylic ...
Natural SciencesMolecular Chemistry
Influence of Osmolytes on the Solvation of Peptides and Model-Peptides
Trimethylamine-N-oxide (TMAO), a molecule known to stabilize proteins in harsh environments in aquatic organisms, has ...
Natural SciencesBiological Chemistry and Food Chemistry
Mercapto Carbenes − New Precursor Strategies
Schreiner’s group was able to synthesize various hydroxy carbenes by thermal extrusion of CO2 from α-keto carboxylic ...
Natural SciencesMolecular Chemistry
Multiphoton PECD in the Ionization of Fenchone and Camphor by Short Intense Laser Pulses
Chiral molecules cannot be brought into coincidence with their mirror images. Therefore, a molecule and its mirror image ...
Natural SciencesOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
Redox Chemistry of Ternary Graphite Intercalation Compounds
Sodium-ion batteries (SIBs) are considered as alternatives to lithium-ion batteries (LIBs), showing a potential in ...
Natural SciencesPhysical and Theoretical Chemistry
